Header list of 1rvh.pdb file
Complete list - 2 20 Bytes
HEADER DNA 13-DEC-03 1RVH
TITLE SOLUTION STRUCTURE OF THE DNA DODECAMER GCAAAATTTTGC
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*GP*CP*AP*AP*AP*AP*TP*TP*TP*TP*GP*C)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DOUBLE HELIX, DNA
EXPDTA SOLUTION NMR
NUMMDL 9
AUTHOR R.STEFL,H.WU,S.RAVINDRANATHAN,V.SKLENAR,J.FEIGON
REVDAT 3 02-MAR-22 1RVH 1 REMARK
REVDAT 2 24-FEB-09 1RVH 1 VERSN
REVDAT 1 10-FEB-04 1RVH 0
JRNL AUTH R.STEFL,H.WU,S.RAVINDRANATHAN,V.SKLENAR,J.FEIGON
JRNL TITL DNA A-TRACT BENDING IN THREE DIMENSIONS: SOLVING THE DA4T4
JRNL TITL 2 VS. DT4A4 CONUNDRUM.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 101 1177 2004
JRNL REFN ISSN 0027-8424
JRNL PMID 14739342
JRNL DOI 10.1073/PNAS.0308143100
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 7.0
REMARK 3 AUTHORS : CASE, D.A., ET AL.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 870 RESTRAINTS, 586 ARE NOE-DERIVED DISTANCE RESTRAINTS, 160
REMARK 3 TORSION ANGLE RESTRAINTS, 24 PSEUDOROTATION PHASE ANGLE
REMARK 3 RESTRAINTS, 24 DISTANCE RESTRAINTS FROM W-C HYDROGEN BONDS.
REMARK 4
REMARK 4 1RVH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-DEC-03.
REMARK 100 THE DEPOSITION ID IS D_1000021067.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : 25 MM NH4CL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM (IN DUPLEX)GCAAAATTTTGC,
REMARK 210 25MM NH4CL, 100% D2O OR 90% H2O/
REMARK 210 10% D2O; 2MM (IN DUPLEX)
REMARK 210 GCAAAATTTTGC U-13C,15N, 25MM
REMARK 210 NH4CL, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; DQF-COSY; 31P
REMARK 210 SPIN-ECHO DIFF CT-HSQC; SPIN-
REMARK 210 ECHO DIFF CH-HCCH; HSQC (WITH
REMARK 210 AND WITHOUT PF1 PHAGE)
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING, FOR DETAILS
REMARK 210 SEE (PADRTA ET AL. (2002) J.
REMARK 210 BIOMOL. NMR 24, 1-24)
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 9
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING RESIDUAL DIPOLAR
REMARK 210 COUPLINGS
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DA A 3 C5 - C6 - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DA A 6 C5 - C6 - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DT A 8 O4' - C4' - C3' ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DT A 10 O4' - C4' - C3' ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DT A 10 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES
REMARK 500 1 DT A 10 C6 - C5 - C7 ANGL. DEV. = -4.7 DEGREES
REMARK 500 1 DG A 11 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DC A 12 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DA B 17 C5 - C6 - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DT B 21 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT B 22 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT B 22 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DT B 22 C6 - C5 - C7 ANGL. DEV. = -4.6 DEGREES
REMARK 500 1 DG B 23 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DA A 3 C5 - C6 - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DA A 6 C5 - C6 - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DT A 8 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DT A 9 O4' - C4' - C3' ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DT A 10 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DT A 10 C6 - C5 - C7 ANGL. DEV. = -4.6 DEGREES
REMARK 500 2 DG A 11 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES
REMARK 500 2 DA B 18 C5 - C6 - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DT B 20 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DT B 21 O4' - C4' - C3' ANGL. DEV. = 4.3 DEGREES
REMARK 500 2 DT B 22 O4' - C4' - C3' ANGL. DEV. = 3.9 DEGREES
REMARK 500 2 DT B 22 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 2 DT B 22 C6 - C5 - C7 ANGL. DEV. = -4.6 DEGREES
REMARK 500 2 DG B 23 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 3 DA A 6 C5 - C6 - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 3 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 3 DT A 9 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 DT A 10 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 DT A 10 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 3 DT A 10 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 3 DG A 11 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 DG B 13 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 3 DC B 14 N3 - C2 - O2 ANGL. DEV. = -4.2 DEGREES
REMARK 500 3 DA B 18 C5 - C6 - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 3 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 3 DT B 20 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES
REMARK 500 3 DT B 22 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 DT B 22 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 3 DT B 22 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES
REMARK 500 3 DG B 23 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 4 DG A 1 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 142 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 DC B 14 0.07 SIDE CHAIN
REMARK 500 1 DA B 15 0.07 SIDE CHAIN
REMARK 500 2 DC A 2 0.08 SIDE CHAIN
REMARK 500 2 DA A 3 0.07 SIDE CHAIN
REMARK 500 2 DC A 12 0.07 SIDE CHAIN
REMARK 500 2 DA B 15 0.07 SIDE CHAIN
REMARK 500 2 DC B 24 0.08 SIDE CHAIN
REMARK 500 3 DA A 3 0.06 SIDE CHAIN
REMARK 500 3 DA B 15 0.07 SIDE CHAIN
REMARK 500 4 DT A 9 0.07 SIDE CHAIN
REMARK 500 4 DC A 12 0.08 SIDE CHAIN
REMARK 500 4 DT B 21 0.07 SIDE CHAIN
REMARK 500 5 DA A 3 0.07 SIDE CHAIN
REMARK 500 5 DA B 15 0.06 SIDE CHAIN
REMARK 500 6 DC A 2 0.06 SIDE CHAIN
REMARK 500 6 DA A 3 0.07 SIDE CHAIN
REMARK 500 6 DT A 9 0.08 SIDE CHAIN
REMARK 500 6 DC B 14 0.07 SIDE CHAIN
REMARK 500 6 DA B 15 0.07 SIDE CHAIN
REMARK 500 7 DA A 3 0.06 SIDE CHAIN
REMARK 500 7 DT A 9 0.07 SIDE CHAIN
REMARK 500 7 DA B 15 0.06 SIDE CHAIN
REMARK 500 7 DC B 24 0.08 SIDE CHAIN
REMARK 500 8 DA A 3 0.06 SIDE CHAIN
REMARK 500 8 DA B 15 0.06 SIDE CHAIN
REMARK 500 9 DC A 2 0.06 SIDE CHAIN
REMARK 500 9 DA A 3 0.07 SIDE CHAIN
REMARK 500 9 DT A 9 0.07 SIDE CHAIN
REMARK 500 9 DC B 24 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1RVI RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE DNA DODECAMER CGTTTTAAAACG.
DBREF 1RVH A 1 12 PDB 1RVH 1RVH 1 12
DBREF 1RVH B 13 24 PDB 1RVH 1RVH 13 24
SEQRES 1 A 12 DG DC DA DA DA DA DT DT DT DT DG DC
SEQRES 1 B 12 DG DC DA DA DA DA DT DT DT DT DG DC
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - 2 20 Bytes